Microstrain in nanocrystalline samples from atomistic simulation

摘要

Atomistic modelling was employed to investigate the effect of microstrain on X-ray diffraction patterns in nanocrystal microstructures. A strain defined on atomic scale from atom positions is computed to represent the local deformation associated with microstruc tures such as grain boundaries. Our emphasis is put on the separate contributions from dy namic and static atomic displacements to the corresponding powder diffraction patterns.